(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide

C26H31N3O6S2 — CID 124555621

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide (PubChem CID 124555621) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
• PubChem CID: 124555621
• Molecular Formula: C26H31N3O6S2
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.17
• IUPAC Name: (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
• SMILES: COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C26H31N3O6S2/c1-17-7-14-25(35-5)24(15-17)28-37(33,34)23-12-9-21(10-13-23)27-26(30)20(4)29(36(6,31)32)22-11-8-18(2)19(3)16-22/h7-16,20,28H,1-6H3,(H,27,30)/t20-/m0/s1
• InChIKey: ISEOUJQDMCFRMD-FQEVSTJZSA-N
• XLogP: 4.21
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide?

The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide (CID 124555621) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide is COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.

What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide?

The InChIKey is ISEOUJQDMCFRMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-17-7-14-25(35-5)24(15-17)28-37(33,34)23-12-9-21(10-13-23)27-26(30)20(4)29(36(6,31)32)22-11-8-18(2)19(3)16-22/h7-16,20,28H,1-6H3,(H,27,30)/t20-/m0/s1.

What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide?

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 545.68 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 124555621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).